REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1m3v_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSLSWKRCAG CGGKIADRFL LYAMDSYWHS RCLKCSSCQA QLGDIGTSSY DATA SEQUENCE TKSGMILCRN DYIRLFGNSG AGGSGGHMGS GGDVMVVGEP TLMGGEFGDE DATA SEQUENCE DERLITRLEN TQFDAANGID DE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.099 3.960 0.231 0.000 0.244 1 G C 0.000 174.979 174.900 0.131 0.000 0.946 1 G CA 0.000 45.201 45.100 0.168 0.000 0.502 2 S N 0.468 116.260 115.700 0.154 0.000 2.399 2 S HA -0.134 4.393 4.470 0.096 0.000 0.231 2 S C 0.325 174.984 174.600 0.099 0.000 1.022 2 S CA 2.163 60.433 58.200 0.117 0.000 0.983 2 S CB 0.152 63.425 63.200 0.123 0.000 0.803 2 S HN 0.133 8.559 8.310 0.193 0.000 0.480 3 L N -3.384 117.915 121.223 0.126 0.000 2.161 3 L HA 0.366 4.746 4.340 0.067 0.000 0.248 3 L C -1.432 175.505 176.870 0.113 0.000 1.088 3 L CA -1.644 53.254 54.840 0.097 0.000 0.987 3 L CB 1.045 43.154 42.059 0.084 0.000 1.563 3 L HN -0.841 7.471 8.230 0.176 0.023 0.472 4 S N -1.414 114.333 115.700 0.078 0.000 2.603 4 S HA 0.036 4.547 4.470 0.068 0.000 0.268 4 S C -0.326 174.373 174.600 0.165 0.000 1.317 4 S CA -0.161 58.089 58.200 0.083 0.000 1.012 4 S CB 0.172 63.392 63.200 0.032 0.000 0.926 4 S HN -0.185 8.155 8.310 0.051 0.000 0.539 5 W N 2.958 124.218 121.300 -0.066 0.000 2.181 5 W HA -0.038 4.590 4.660 -0.054 0.000 0.335 5 W C -0.017 176.303 176.519 -0.332 0.000 1.310 5 W CA -0.528 56.744 57.345 -0.122 0.000 1.226 5 W CB 0.690 30.136 29.460 -0.023 0.000 1.155 5 W HN -0.077 8.247 8.180 0.240 0.000 0.565 6 K N 1.816 121.821 120.400 -0.659 0.000 2.402 6 K HA -0.041 4.061 4.320 -0.363 0.000 0.204 6 K C -0.813 175.438 176.600 -0.582 0.000 1.056 6 K CA -0.087 55.800 56.287 -0.666 0.000 1.069 6 K CB 1.398 33.361 32.500 -0.895 0.000 0.888 6 K HN 0.046 7.529 8.250 -1.279 0.000 0.546 7 R N -3.776 116.409 120.500 -0.525 0.000 1.430 7 R HA -0.448 3.762 4.340 -0.391 -0.104 0.469 7 R C -2.068 173.977 176.300 -0.425 0.000 1.339 7 R CA 0.442 56.315 56.100 -0.378 0.000 1.404 7 R CB -1.782 28.381 30.300 -0.228 0.000 3.597 7 R HN -0.411 7.472 8.270 -0.535 0.066 0.523 8 C N 2.321 121.385 119.300 -0.392 0.000 2.555 8 C HA 0.377 4.702 4.460 -0.548 -0.194 0.385 8 C C 1.292 175.945 174.990 -0.561 0.000 1.296 8 C CA -0.693 58.048 59.018 -0.461 0.000 1.757 8 C CB -0.747 26.814 27.740 -0.297 0.000 2.445 8 C HN 0.476 8.381 8.230 -0.336 0.124 0.571 9 A N 8.995 131.195 122.820 -1.033 0.000 2.238 9 A HA 0.049 4.021 4.320 -0.580 0.000 0.208 9 A C 0.156 177.172 177.584 -0.948 0.000 1.177 9 A CA 1.158 52.578 52.037 -1.027 0.000 0.804 9 A CB -0.243 18.034 19.000 -1.205 0.000 0.823 9 A HN 0.803 8.078 8.150 -1.459 0.000 0.482 10 G N -1.933 106.438 108.800 -0.715 0.000 2.437 10 G HA2 -0.023 4.037 3.960 0.167 0.000 0.212 10 G HA3 -0.023 4.083 3.960 0.243 0.000 0.212 10 G C -0.146 174.764 174.900 0.015 0.000 1.174 10 G CA 0.419 45.495 45.100 -0.040 0.000 0.811 10 G HN -0.122 7.645 8.290 -0.726 0.088 0.537 11 C N -1.577 117.719 119.300 -0.007 0.000 2.951 11 C HA 0.313 4.785 4.460 0.021 0.000 0.079 11 C C 1.076 176.050 174.990 -0.027 0.000 2.346 11 C CA -0.958 58.069 59.018 0.014 0.000 1.858 11 C CB -0.131 27.642 27.740 0.055 0.000 2.913 11 C HN -0.719 7.487 8.230 -0.039 0.000 0.359 12 G N 0.551 109.346 108.800 -0.008 0.000 2.456 12 G HA2 -0.031 3.917 3.960 -0.019 0.000 0.213 12 G HA3 -0.031 3.930 3.960 0.001 0.000 0.213 12 G C 0.094 174.968 174.900 -0.044 0.000 1.215 12 G CA 0.711 45.801 45.100 -0.017 0.000 0.805 12 G HN 0.414 8.715 8.290 0.019 0.000 0.537 13 G N -0.766 108.007 108.800 -0.045 0.000 4.099 13 G HA2 -0.068 3.932 3.960 -0.141 0.000 0.114 13 G HA3 -0.068 3.866 3.960 -0.043 0.000 0.114 13 G C -1.950 172.898 174.900 -0.087 0.000 1.603 13 G CA -0.022 45.031 45.100 -0.079 0.000 1.010 13 G HN -0.178 8.102 8.290 -0.016 0.000 0.324 14 K N 3.316 123.732 120.400 0.025 0.000 2.416 14 K HA 0.010 4.382 4.320 0.086 0.000 0.283 14 K C -0.658 175.930 176.600 -0.021 0.000 1.037 14 K CA 0.229 56.587 56.287 0.118 0.000 0.995 14 K CB 0.253 32.950 32.500 0.327 0.000 0.938 14 K HN 0.062 8.346 8.250 0.056 0.000 0.475 15 I N 4.499 124.836 120.570 -0.388 0.000 2.313 15 I HA -0.035 4.103 4.170 -0.054 0.000 0.286 15 I C -0.897 175.244 176.117 0.039 0.000 1.091 15 I CA -0.619 60.510 61.300 -0.286 0.000 1.216 15 I CB -0.705 36.910 38.000 -0.642 0.000 1.434 15 I HN 0.249 7.831 8.210 -1.047 0.000 0.487 16 A N 5.439 128.375 122.820 0.192 0.000 2.532 16 A HA 0.100 4.611 4.320 0.319 0.000 0.273 16 A C -1.190 176.492 177.584 0.162 0.000 1.342 16 A CA -0.223 51.951 52.037 0.228 0.000 0.929 16 A CB 0.403 19.515 19.000 0.186 0.000 1.051 16 A HN 0.086 8.339 8.150 0.173 0.000 0.521 17 D N -1.509 118.993 120.400 0.170 0.000 2.385 17 D HA 0.128 4.831 4.640 0.105 0.000 0.254 17 D C -0.941 175.443 176.300 0.139 0.000 1.053 17 D CA -0.854 53.243 54.000 0.162 0.000 0.992 17 D CB 2.473 43.461 40.800 0.312 0.000 1.145 17 D HN -0.721 7.627 8.370 0.152 0.114 0.523 18 R N -1.867 118.706 120.500 0.122 0.000 2.173 18 R HA -0.136 4.307 4.340 0.171 0.000 0.208 18 R C -0.484 176.067 176.300 0.418 0.000 1.035 18 R CA 1.286 57.504 56.100 0.196 0.000 1.004 18 R CB 0.798 31.171 30.300 0.121 0.000 0.917 18 R HN 0.048 8.346 8.270 0.046 0.000 0.462 19 F N -1.563 118.440 119.950 0.089 0.000 2.406 19 F HA 0.144 4.714 4.527 0.072 0.000 0.358 19 F C -1.514 174.325 175.800 0.065 0.000 1.161 19 F CA -2.889 55.167 58.000 0.093 0.000 1.185 19 F CB -1.648 37.423 39.000 0.117 0.000 1.421 19 F HN -0.478 8.015 8.300 0.321 0.000 0.576 20 L N 2.501 123.801 121.223 0.127 0.000 2.333 20 L HA 0.893 5.253 4.340 -0.162 -0.117 0.269 20 L C -2.420 174.456 176.870 0.009 0.000 1.010 20 L CA -1.673 53.118 54.840 -0.083 0.000 0.818 20 L CB 4.189 46.069 42.059 -0.298 0.000 1.306 20 L HN -0.557 7.762 8.230 0.149 0.000 0.430 21 L N -0.594 120.627 121.223 -0.003 0.000 2.393 21 L HA 0.669 5.295 4.340 0.286 -0.114 0.260 21 L C -2.151 174.873 176.870 0.258 0.000 1.002 21 L CA -1.632 53.320 54.840 0.187 0.000 0.818 21 L CB 5.030 47.188 42.059 0.165 0.000 1.369 21 L HN 0.611 8.775 8.230 -0.110 0.000 0.412 22 Y N 0.584 120.946 120.300 0.102 0.000 2.331 22 Y HA 0.633 5.590 4.550 0.420 -0.155 0.338 22 Y C -1.066 174.951 175.900 0.196 0.000 0.992 22 Y CA -2.885 55.349 58.100 0.223 0.000 1.121 22 Y CB 1.157 39.687 38.460 0.117 0.000 1.184 22 Y HN 0.907 9.417 8.280 0.556 0.103 0.469 23 A N 1.153 124.256 122.820 0.471 0.000 2.547 23 A HA 0.714 5.374 4.320 0.152 -0.249 0.297 23 A C -0.584 177.221 177.584 0.368 0.000 1.056 23 A CA -1.124 51.068 52.037 0.259 0.000 0.688 23 A CB 3.352 22.281 19.000 -0.119 0.000 1.282 23 A HN 0.899 9.295 8.150 0.594 0.111 0.400 24 M N 0.167 119.880 119.600 0.188 0.000 2.751 24 M HA -0.436 4.101 4.480 0.095 0.000 0.199 24 M C -0.632 175.739 176.300 0.118 0.000 0.550 24 M CA 1.525 56.923 55.300 0.164 0.000 0.640 24 M CB -0.951 31.804 32.600 0.258 0.000 2.351 24 M HN 1.063 9.414 8.290 0.101 0.000 0.613 25 D N -7.368 113.093 120.400 0.103 0.000 3.079 25 D HA -0.367 4.309 4.640 0.060 0.000 0.214 25 D C -1.191 175.073 176.300 -0.060 0.000 1.145 25 D CA 2.000 56.020 54.000 0.034 0.000 0.958 25 D CB -0.091 40.711 40.800 0.004 0.000 1.117 25 D HN 0.485 8.896 8.370 0.136 0.040 0.416 26 S N -2.563 113.129 115.700 -0.015 0.000 2.798 26 S HA 0.235 4.456 4.470 -0.415 0.000 0.312 26 S C -1.372 173.147 174.600 -0.135 0.000 1.122 26 S CA -1.218 56.851 58.200 -0.219 0.000 0.949 26 S CB 2.134 65.200 63.200 -0.223 0.000 1.235 26 S HN -0.461 7.735 8.310 0.145 0.201 0.552 27 Y N -2.122 117.951 120.300 -0.377 0.000 2.567 27 Y HA 0.647 5.206 4.550 -0.234 -0.149 0.333 27 Y C -0.885 174.726 175.900 -0.483 0.000 1.106 27 Y CA -2.098 55.761 58.100 -0.403 0.000 1.157 27 Y CB 3.030 41.106 38.460 -0.640 0.000 1.277 27 Y HN 0.550 8.458 8.280 -0.480 0.084 0.490 28 W N -5.121 116.123 121.300 -0.093 0.000 3.042 28 W HA 0.462 5.077 4.660 -0.075 0.000 0.342 28 W C -1.087 175.325 176.519 -0.178 0.000 1.240 28 W CA -0.578 56.714 57.345 -0.088 0.000 1.166 28 W CB 4.136 33.596 29.460 -0.001 0.000 1.469 28 W HN 1.120 9.276 8.180 0.123 0.097 0.579 29 H N -0.448 118.778 119.070 0.260 0.000 2.559 29 H HA 0.503 5.142 4.556 0.139 0.000 0.343 29 H C 1.836 177.275 175.328 0.186 0.000 1.209 29 H CA -0.702 55.450 56.048 0.174 0.000 1.287 29 H CB 3.221 33.060 29.762 0.127 0.000 1.650 29 H HN 0.220 8.775 8.280 0.458 0.000 0.567 30 S N 2.532 118.419 115.700 0.312 0.000 2.370 30 S HA -0.379 4.169 4.470 0.130 0.000 0.226 30 S C 1.103 175.797 174.600 0.156 0.000 1.033 30 S CA 4.496 62.808 58.200 0.188 0.000 1.011 30 S CB 0.012 63.323 63.200 0.184 0.000 0.852 30 S HN 0.596 9.139 8.310 0.388 0.000 0.457 31 R N -1.791 118.815 120.500 0.177 0.000 2.362 31 R HA 0.063 4.463 4.340 0.099 0.000 0.227 31 R C 0.558 176.954 176.300 0.160 0.000 0.905 31 R CA 1.169 57.347 56.100 0.129 0.000 1.067 31 R CB -0.427 29.930 30.300 0.095 0.000 1.078 31 R HN -0.022 8.376 8.270 0.212 0.000 0.516 32 C N -1.456 117.997 119.300 0.255 0.000 2.505 32 C HA -0.127 4.491 4.460 0.263 0.000 0.279 32 C C 1.480 176.733 174.990 0.438 0.000 1.316 32 C CA 2.081 61.308 59.018 0.348 0.000 1.720 32 C CB -0.921 27.084 27.740 0.442 0.000 2.050 32 C HN -0.178 8.032 8.230 0.299 0.199 0.493 33 L N -0.346 121.076 121.223 0.331 0.000 1.937 33 L HA -0.221 3.730 4.340 -0.648 0.000 0.213 33 L C -0.205 176.562 176.870 -0.172 0.000 1.077 33 L CA 2.403 57.141 54.840 -0.170 0.000 0.758 33 L CB 0.167 42.057 42.059 -0.281 0.000 0.888 33 L HN -0.046 8.380 8.230 0.326 0.000 0.433 34 K N -4.318 116.039 120.400 -0.072 0.000 0.828 34 K HA -0.462 4.018 4.320 -0.017 -0.170 0.748 34 K C -1.273 175.290 176.600 -0.062 0.000 2.472 34 K CA 0.958 57.226 56.287 -0.032 0.000 1.651 34 K CB -1.146 31.369 32.500 0.025 0.000 2.739 34 K HN -0.560 7.668 8.250 -0.037 0.000 0.233 35 C N 0.690 119.978 119.300 -0.021 0.000 2.705 35 C HA -0.009 4.442 4.460 -0.014 0.000 0.311 35 C C 1.264 176.257 174.990 0.005 0.000 1.576 35 C CA 0.049 59.062 59.018 -0.007 0.000 2.161 35 C CB 0.562 28.308 27.740 0.009 0.000 2.032 35 C HN 0.208 8.435 8.230 -0.005 0.000 0.616 36 S N 0.845 116.558 115.700 0.022 0.000 2.438 36 S HA 0.121 4.609 4.470 0.030 0.000 0.220 36 S C 0.396 175.006 174.600 0.017 0.000 1.045 36 S CA 2.491 60.708 58.200 0.028 0.000 0.940 36 S CB 0.902 64.128 63.200 0.043 0.000 0.863 36 S HN 0.116 8.759 8.310 0.029 -0.316 0.539 37 S N 1.196 116.901 115.700 0.009 0.000 2.510 37 S HA 0.063 4.532 4.470 -0.000 0.000 0.230 37 S C 0.947 175.550 174.600 0.005 0.000 1.066 37 S CA 2.145 60.345 58.200 -0.000 0.000 0.941 37 S CB 0.779 63.969 63.200 -0.016 0.000 0.829 37 S HN -0.007 8.803 8.310 0.013 -0.492 0.530 38 C N -0.743 118.562 119.300 0.009 0.000 2.440 38 C HA -0.012 4.452 4.460 0.007 0.000 0.278 38 C C -0.105 174.893 174.990 0.013 0.000 1.295 38 C CA 0.265 59.289 59.018 0.010 0.000 1.738 38 C CB -0.245 27.503 27.740 0.013 0.000 1.987 38 C HN -0.295 8.229 8.230 0.011 -0.287 0.492 39 Q N -4.043 115.766 119.800 0.014 0.000 2.470 39 Q HA -0.373 3.977 4.340 0.017 0.000 0.294 39 Q C -1.244 174.766 176.000 0.018 0.000 1.356 39 Q CA 0.680 56.493 55.803 0.017 0.000 0.805 39 Q CB -2.024 26.727 28.738 0.020 0.000 1.157 39 Q HN 0.217 8.496 8.270 0.014 0.000 0.431 40 A N -2.281 120.548 122.820 0.014 0.000 2.806 40 A HA 0.174 4.504 4.320 0.017 0.000 0.254 40 A C -1.795 175.796 177.584 0.012 0.000 1.437 40 A CA -0.594 51.451 52.037 0.014 0.000 0.903 40 A CB 2.011 21.018 19.000 0.012 0.000 1.609 40 A HN -1.010 7.147 8.150 0.012 0.000 0.505 41 Q N -0.545 119.261 119.800 0.009 0.000 2.465 41 Q HA 0.133 4.479 4.340 0.010 0.000 0.237 41 Q C 1.051 177.044 176.000 -0.012 0.000 1.051 41 Q CA -0.550 55.256 55.803 0.005 0.000 0.874 41 Q CB -0.125 28.618 28.738 0.008 0.000 1.207 41 Q HN 0.244 8.519 8.270 0.009 0.000 0.508 42 L N 7.149 128.357 121.223 -0.025 0.000 2.081 42 L HA -0.274 4.047 4.340 -0.032 0.000 0.212 42 L C 0.800 177.643 176.870 -0.045 0.000 1.080 42 L CA 2.146 56.959 54.840 -0.044 0.000 0.754 42 L CB 0.175 42.185 42.059 -0.082 0.000 0.893 42 L HN 0.252 8.466 8.230 -0.026 0.000 0.433 43 G N -6.841 101.935 108.800 -0.040 0.000 2.920 43 G HA2 -0.268 3.664 3.960 -0.048 0.000 0.208 43 G HA3 -0.268 3.667 3.960 -0.042 0.000 0.208 43 G C -0.690 174.182 174.900 -0.047 0.000 1.159 43 G CA 0.449 45.522 45.100 -0.044 0.000 0.784 43 G HN 0.031 8.284 8.290 -0.032 0.017 0.535 44 D N 0.110 120.488 120.400 -0.035 0.000 2.423 44 D HA 0.023 4.639 4.640 -0.041 0.000 0.208 44 D C 1.076 177.362 176.300 -0.023 0.000 1.068 44 D CA 0.444 54.425 54.000 -0.031 0.000 0.860 44 D CB 0.695 41.482 40.800 -0.021 0.000 0.992 44 D HN -0.257 7.892 8.370 -0.029 0.204 0.504 45 I N -5.678 114.880 120.570 -0.020 0.000 3.564 45 I HA 0.184 4.349 4.170 -0.008 0.000 0.294 45 I C -1.125 174.981 176.117 -0.018 0.000 1.289 45 I CA -0.127 61.166 61.300 -0.012 0.000 1.325 45 I CB 0.122 38.121 38.000 -0.002 0.000 1.039 45 I HN -0.848 7.348 8.210 -0.022 0.000 0.474 46 G N -1.482 107.299 108.800 -0.031 0.000 2.371 46 G HA2 -0.231 3.705 3.960 -0.039 0.000 0.663 46 G HA3 -0.231 3.708 3.960 -0.034 0.000 0.663 46 G C -1.441 173.428 174.900 -0.053 0.000 1.311 46 G CA -0.783 44.294 45.100 -0.039 0.000 0.985 46 G HN -0.622 7.568 8.290 -0.034 0.080 0.566 47 T N 2.325 116.842 114.554 -0.062 0.000 2.875 47 T HA 0.102 4.408 4.350 -0.074 0.000 0.307 47 T C -1.140 173.493 174.700 -0.111 0.000 1.013 47 T CA 0.365 62.418 62.100 -0.078 0.000 0.970 47 T CB -0.015 68.811 68.868 -0.070 0.000 0.986 47 T HN -0.157 7.989 8.240 -0.057 0.059 0.536 48 S N 5.112 120.729 115.700 -0.138 0.000 2.543 48 S HA 0.431 4.885 4.470 -0.269 -0.145 0.274 48 S C -1.715 172.730 174.600 -0.258 0.000 1.149 48 S CA -0.666 57.397 58.200 -0.230 0.000 0.866 48 S CB 3.443 66.516 63.200 -0.212 0.000 1.111 48 S HN -0.496 7.745 8.310 -0.116 0.000 0.457 49 S N 0.905 116.360 115.700 -0.409 0.000 2.562 49 S HA 0.347 4.794 4.470 -0.222 -0.110 0.274 49 S C -2.421 171.896 174.600 -0.473 0.000 1.160 49 S CA -0.003 58.000 58.200 -0.329 0.000 0.933 49 S CB 2.319 65.383 63.200 -0.227 0.000 1.100 49 S HN 0.348 8.324 8.310 -0.555 0.000 0.468 50 Y N 2.295 122.504 120.300 -0.152 0.000 2.341 50 Y HA 0.212 4.604 4.550 -0.262 0.000 0.338 50 Y C -1.098 174.764 175.900 -0.063 0.000 0.965 50 Y CA -0.810 57.168 58.100 -0.204 0.000 1.108 50 Y CB 3.216 41.445 38.460 -0.385 0.000 1.180 50 Y HN 0.933 9.207 8.280 -0.011 0.000 0.458 51 T N 6.336 120.948 114.554 0.097 0.000 2.842 51 T HA 0.778 5.457 4.350 0.102 -0.267 0.308 51 T C -0.435 174.311 174.700 0.077 0.000 1.041 51 T CA -1.206 60.943 62.100 0.082 0.000 0.964 51 T CB 0.505 69.392 68.868 0.032 0.000 0.972 51 T HN 0.328 8.605 8.240 0.060 0.000 0.460 52 K N 7.109 127.569 120.400 0.100 0.000 2.542 52 K HA 0.222 4.501 4.320 -0.068 0.000 0.259 52 K C -0.872 175.757 176.600 0.049 0.000 0.932 52 K CA -0.192 56.063 56.287 -0.053 0.000 0.820 52 K CB 2.613 34.857 32.500 -0.426 0.000 1.345 52 K HN -0.188 8.168 8.250 0.176 0.000 0.432 53 S N 1.430 117.133 115.700 0.005 0.000 3.382 53 S HA -0.273 4.233 4.470 0.061 0.000 0.293 53 S C -0.175 174.487 174.600 0.104 0.000 1.262 53 S CA 1.504 59.761 58.200 0.096 0.000 0.969 53 S CB -1.277 62.066 63.200 0.237 0.000 1.136 53 S HN 0.921 9.191 8.310 -0.065 0.000 0.635 54 G N -2.606 106.245 108.800 0.085 0.000 2.155 54 G HA2 -0.350 3.662 3.960 0.086 0.000 0.257 54 G HA3 -0.350 3.664 3.960 0.089 0.000 0.257 54 G C -1.238 173.732 174.900 0.118 0.000 0.983 54 G CA 0.269 45.426 45.100 0.094 0.000 0.676 54 G HN 0.055 8.337 8.290 0.063 0.046 0.528 55 M N -0.332 119.350 119.600 0.136 0.000 2.613 55 M HA 0.338 4.890 4.480 0.119 0.000 0.301 55 M C -1.671 174.696 176.300 0.110 0.000 1.205 55 M CA -0.403 54.980 55.300 0.139 0.000 0.950 55 M CB 2.931 35.642 32.600 0.185 0.000 1.585 55 M HN -0.454 7.733 8.290 0.148 0.192 0.490 56 I N -0.281 120.321 120.570 0.053 0.000 2.382 56 I HA 0.582 4.923 4.170 0.008 -0.167 0.286 56 I C -1.163 174.973 176.117 0.031 0.000 1.002 56 I CA -0.721 60.567 61.300 -0.020 0.000 1.135 56 I CB 0.863 38.724 38.000 -0.230 0.000 1.288 56 I HN 0.378 8.620 8.210 0.053 0.000 0.448 57 L N 6.431 127.722 121.223 0.113 0.000 2.341 57 L HA 0.534 4.939 4.340 0.108 0.000 0.267 57 L C -0.873 176.099 176.870 0.171 0.000 1.009 57 L CA -1.409 53.533 54.840 0.170 0.000 0.819 57 L CB 4.191 46.439 42.059 0.314 0.000 1.323 57 L HN 1.021 9.222 8.230 0.139 0.112 0.425 58 C N 0.249 119.637 119.300 0.146 0.000 2.705 58 C HA 0.312 4.825 4.460 0.087 0.000 0.311 58 C C 1.363 176.532 174.990 0.298 0.000 1.576 58 C CA -1.703 57.401 59.018 0.145 0.000 2.161 58 C CB 2.023 29.811 27.740 0.081 0.000 2.032 58 C HN 0.062 8.546 8.230 0.122 -0.181 0.616 59 R N 1.462 122.118 120.500 0.260 0.000 2.075 59 R HA -0.408 4.270 4.340 0.564 0.000 0.232 59 R C 1.800 178.248 176.300 0.247 0.000 1.126 59 R CA 4.564 60.869 56.100 0.341 0.000 0.963 59 R CB -0.152 30.291 30.300 0.239 0.000 0.858 59 R HN 0.628 8.993 8.270 0.158 0.000 0.435 60 N N -2.513 116.280 118.700 0.156 0.000 2.142 60 N HA -0.256 4.541 4.740 0.096 0.000 0.186 60 N C 1.904 177.465 175.510 0.086 0.000 1.023 60 N CA 3.088 56.199 53.050 0.101 0.000 0.852 60 N CB -0.613 37.911 38.487 0.062 0.000 0.998 60 N HN -0.226 8.235 8.380 0.134 0.000 0.424 61 D N 0.369 120.831 120.400 0.103 0.000 2.123 61 D HA -0.328 4.324 4.640 0.019 0.000 0.196 61 D C 1.977 178.325 176.300 0.080 0.000 0.992 61 D CA 3.883 57.927 54.000 0.074 0.000 0.833 61 D CB -0.113 40.746 40.800 0.099 0.000 0.954 61 D HN -0.194 8.248 8.370 0.119 0.000 0.455 62 Y N 1.019 121.335 120.300 0.026 0.000 2.145 62 Y HA -0.384 4.205 4.550 0.065 0.000 0.286 62 Y C 2.040 177.932 175.900 -0.013 0.000 1.145 62 Y CA 3.480 61.579 58.100 -0.002 0.000 1.148 62 Y CB 0.007 38.330 38.460 -0.228 0.000 0.981 62 Y HN -0.342 8.125 8.280 0.320 0.006 0.507 63 I N -3.594 116.999 120.570 0.039 0.000 2.454 63 I HA -0.480 3.621 4.170 -0.114 0.000 0.254 63 I C 2.437 178.460 176.117 -0.156 0.000 1.156 63 I CA 2.254 63.517 61.300 -0.061 0.000 1.433 63 I CB -1.721 36.294 38.000 0.023 0.000 1.082 63 I HN -0.294 8.013 8.210 0.162 0.000 0.432 64 R N -1.661 118.757 120.500 -0.136 0.000 2.093 64 R HA -0.239 4.015 4.340 -0.144 0.000 0.224 64 R C 1.769 177.906 176.300 -0.272 0.000 1.101 64 R CA 2.895 58.897 56.100 -0.164 0.000 0.979 64 R CB 0.222 30.455 30.300 -0.111 0.000 0.877 64 R HN -0.469 7.623 8.270 -0.080 0.130 0.441 65 L N -1.902 119.071 121.223 -0.417 0.000 2.062 65 L HA -0.066 3.929 4.340 -0.574 0.000 0.202 65 L C 0.824 177.165 176.870 -0.881 0.000 1.079 65 L CA 2.705 57.079 54.840 -0.777 0.000 0.755 65 L CB 0.772 42.110 42.059 -1.202 0.000 0.913 65 L HN -0.183 7.761 8.230 -0.344 0.079 0.445 66 F N -5.115 114.631 119.950 -0.339 0.000 2.908 66 F HA 0.290 4.671 4.527 -0.244 0.000 0.328 66 F C 0.218 175.730 175.800 -0.480 0.000 1.211 66 F CA -1.651 56.114 58.000 -0.390 0.000 1.291 66 F CB -0.722 38.020 39.000 -0.430 0.000 0.962 66 F HN -0.121 7.723 8.300 -0.759 0.000 0.505 67 G N 1.689 110.273 108.800 -0.361 0.000 3.213 67 G HA2 -0.222 3.365 3.960 -0.621 0.000 0.263 67 G HA3 -0.222 3.664 3.960 -0.385 -0.158 0.263 67 G C -1.075 173.427 174.900 -0.663 0.000 0.829 67 G CA -0.703 44.087 45.100 -0.517 0.000 1.983 67 G HN -0.244 7.777 8.290 -0.338 0.067 0.616 68 N N 1.838 120.055 118.700 -0.805 0.000 2.492 68 N HA -0.181 4.359 4.740 -0.333 0.000 0.262 68 N C 0.063 175.130 175.510 -0.738 0.000 1.202 68 N CA 0.161 52.876 53.050 -0.558 0.000 0.926 68 N CB 1.317 39.690 38.487 -0.190 0.000 1.078 68 N HN -0.463 7.422 8.380 -0.734 0.054 0.454 69 S N 3.121 118.609 115.700 -0.354 0.000 2.560 69 S HA -0.155 4.143 4.470 -0.286 0.000 0.323 69 S C -0.040 174.490 174.600 -0.117 0.000 1.191 69 S CA 1.168 59.226 58.200 -0.237 0.000 1.231 69 S CB -0.518 62.605 63.200 -0.128 0.000 1.224 69 S HN 0.179 8.340 8.310 -0.249 0.000 0.545 70 G N 2.532 111.298 108.800 -0.057 0.000 4.433 70 G HA2 0.132 4.176 3.960 0.139 0.000 0.304 70 G HA3 0.132 4.377 3.960 0.475 0.000 0.304 70 G C -2.311 172.694 174.900 0.175 0.000 1.254 70 G CA -0.357 44.860 45.100 0.194 0.000 0.999 70 G HN -0.160 8.015 8.290 -0.193 0.000 0.576 71 A N 0.406 123.274 122.820 0.079 0.000 2.466 71 A HA 0.758 5.138 4.320 0.100 0.000 0.291 71 A C -0.628 176.981 177.584 0.042 0.000 1.234 71 A CA -1.185 50.895 52.037 0.072 0.000 0.752 71 A CB 0.349 19.382 19.000 0.055 0.000 1.153 71 A HN -0.514 7.588 8.150 0.031 0.067 0.458 72 G N 2.774 111.602 108.800 0.046 0.000 3.134 72 G HA2 -0.213 3.763 3.960 0.027 0.000 0.195 72 G HA3 -0.213 3.759 3.960 0.021 0.000 0.195 72 G C -0.069 174.848 174.900 0.029 0.000 1.054 72 G CA -0.156 44.961 45.100 0.029 0.000 0.828 72 G HN -0.108 8.218 8.290 0.060 0.000 0.462 73 G N 0.755 109.575 108.800 0.034 0.000 3.805 73 G HA2 0.117 4.090 3.960 0.022 0.000 0.290 73 G HA3 0.117 4.090 3.960 0.022 0.000 0.290 73 G C -0.680 174.239 174.900 0.033 0.000 1.077 73 G CA -0.349 44.767 45.100 0.027 0.000 0.852 73 G HN -0.052 8.263 8.290 0.042 0.000 0.531 74 S N 0.986 116.716 115.700 0.050 0.000 2.532 74 S HA 0.195 4.691 4.470 0.043 0.000 0.318 74 S C 0.001 174.637 174.600 0.060 0.000 1.083 74 S CA -1.214 57.025 58.200 0.064 0.000 1.131 74 S CB 0.382 63.651 63.200 0.116 0.000 0.973 74 S HN -0.548 7.710 8.310 0.054 0.084 0.468 75 G N 3.290 112.116 108.800 0.043 0.000 2.396 75 G HA2 0.036 4.018 3.960 0.037 0.000 0.214 75 G HA3 0.036 4.014 3.960 0.029 0.000 0.214 75 G C -0.444 174.487 174.900 0.051 0.000 1.166 75 G CA 0.524 45.648 45.100 0.039 0.000 0.793 75 G HN 0.313 8.621 8.290 0.031 0.000 0.533 76 G N -1.006 107.834 108.800 0.066 0.000 3.434 76 G HA2 0.144 4.144 3.960 0.068 0.000 0.197 76 G HA3 0.144 4.151 3.960 0.078 0.000 0.197 76 G C -1.382 173.614 174.900 0.160 0.000 1.559 76 G CA -1.036 44.116 45.100 0.087 0.000 0.852 76 G HN -0.579 7.745 8.290 0.058 0.000 0.682 77 H N -0.268 118.811 119.070 0.016 0.000 2.770 77 H HA -0.271 4.287 4.556 0.004 0.000 0.309 77 H C -1.820 173.518 175.328 0.017 0.000 1.206 77 H CA 0.065 56.121 56.048 0.013 0.000 1.147 77 H CB -0.148 29.627 29.762 0.021 0.000 1.422 77 H HN 0.070 8.461 8.280 0.184 0.000 0.420 78 M N -1.343 118.276 119.600 0.033 0.000 2.761 78 M HA 0.236 4.700 4.480 -0.028 0.000 0.305 78 M C 0.159 176.440 176.300 -0.031 0.000 1.235 78 M CA -0.788 54.507 55.300 -0.007 0.000 0.850 78 M CB 1.190 33.802 32.600 0.021 0.000 1.744 78 M HN -0.425 7.900 8.290 0.058 0.000 0.480 79 G N -0.359 108.422 108.800 -0.033 0.000 2.284 79 G HA2 -0.196 3.748 3.960 -0.027 0.000 0.230 79 G HA3 -0.196 3.744 3.960 -0.034 0.000 0.230 79 G C -0.774 174.091 174.900 -0.059 0.000 1.021 79 G CA -0.048 45.030 45.100 -0.037 0.000 0.619 79 G HN 0.274 8.550 8.290 -0.025 0.000 0.510 80 S N 2.169 117.815 115.700 -0.090 0.000 2.585 80 S HA -0.157 4.250 4.470 -0.106 0.000 0.273 80 S C 0.074 174.630 174.600 -0.074 0.000 1.339 80 S CA 0.248 58.382 58.200 -0.110 0.000 1.028 80 S CB 0.794 63.886 63.200 -0.180 0.000 0.906 80 S HN -0.512 7.634 8.310 -0.106 0.100 0.528 81 G N 1.030 109.782 108.800 -0.080 0.000 2.780 81 G HA2 -0.253 3.672 3.960 -0.059 0.000 0.364 81 G HA3 -0.253 3.701 3.960 -0.011 0.000 0.364 81 G C -0.462 174.406 174.900 -0.054 0.000 1.045 81 G CA -0.082 44.989 45.100 -0.048 0.000 1.202 81 G HN 0.634 9.329 8.290 -0.116 -0.474 0.534 82 G N 1.317 110.069 108.800 -0.080 0.000 2.985 82 G HA2 -0.010 3.917 3.960 -0.056 0.000 0.209 82 G HA3 -0.010 4.057 3.960 -0.081 -0.155 0.209 82 G C -0.535 174.334 174.900 -0.052 0.000 1.165 82 G CA -0.590 44.469 45.100 -0.068 0.000 0.776 82 G HN 0.138 8.502 8.290 -0.115 -0.143 0.541 83 D N -1.101 119.275 120.400 -0.040 0.000 2.363 83 D HA -0.235 4.474 4.640 -0.030 -0.087 0.240 83 D C 0.211 176.503 176.300 -0.013 0.000 1.236 83 D CA -0.259 53.728 54.000 -0.022 0.000 0.927 83 D CB 0.875 41.676 40.800 0.002 0.000 1.150 83 D HN -0.806 7.445 8.370 -0.040 0.095 0.458 84 V N -6.274 113.634 119.914 -0.009 0.000 2.940 84 V HA 0.315 4.512 4.120 -0.006 -0.081 0.366 84 V C -1.113 174.983 176.094 0.003 0.000 1.353 84 V CA -2.013 60.283 62.300 -0.006 0.000 1.232 84 V CB -0.877 30.940 31.823 -0.011 0.000 1.278 84 V HN 0.423 8.509 8.190 -0.008 0.099 0.546 85 M N 0.484 120.091 119.600 0.012 0.000 2.800 85 M HA 0.133 4.622 4.480 0.014 0.000 0.257 85 M C 0.351 176.665 176.300 0.024 0.000 1.309 85 M CA 2.313 57.624 55.300 0.019 0.000 1.202 85 M CB 2.558 35.175 32.600 0.027 0.000 1.273 85 M HN 0.180 8.758 8.290 0.013 -0.280 0.528 86 V N -3.332 116.600 119.914 0.030 0.000 3.371 86 V HA 0.158 4.296 4.120 0.030 0.000 0.246 86 V C -1.100 175.010 176.094 0.027 0.000 1.303 86 V CA 0.951 63.271 62.300 0.034 0.000 1.156 86 V CB 2.993 34.848 31.823 0.054 0.000 0.929 86 V HN 0.277 8.973 8.190 0.030 -0.488 0.459 87 V N -3.324 116.603 119.914 0.021 0.000 3.483 87 V HA 0.140 4.267 4.120 0.013 0.000 0.301 87 V C 0.912 177.007 176.094 0.002 0.000 1.389 87 V CA -1.055 61.252 62.300 0.010 0.000 1.101 87 V CB -0.590 31.236 31.823 0.005 0.000 0.971 87 V HN -0.581 7.910 8.190 0.022 -0.289 0.434 88 G N 0.171 108.972 108.800 0.002 0.000 2.394 88 G HA2 -0.161 3.794 3.960 -0.008 0.000 0.215 88 G HA3 -0.161 3.714 3.960 -0.003 0.083 0.215 88 G C -0.334 174.564 174.900 -0.002 0.000 1.165 88 G CA 0.961 46.059 45.100 -0.003 0.000 0.784 88 G HN -0.041 8.186 8.290 0.007 0.067 0.535 89 E N -0.322 119.879 120.200 0.002 0.000 2.248 89 E HA 0.478 4.828 4.350 -0.000 0.000 0.267 89 E C -2.370 174.233 176.600 0.005 0.000 0.877 89 E CA -3.336 53.066 56.400 0.002 0.000 0.759 89 E CB 2.020 31.721 29.700 0.002 0.000 1.182 89 E HN -0.175 8.187 8.360 0.005 0.000 0.418 90 P HA -0.002 4.423 4.420 0.008 0.000 0.258 90 P C -1.312 175.993 177.300 0.009 0.000 1.214 90 P CA 0.841 63.945 63.100 0.007 0.000 0.872 90 P CB 0.017 31.720 31.700 0.005 0.000 0.890 91 T N 3.749 118.310 114.554 0.012 0.000 3.098 91 T HA 0.102 4.458 4.350 0.011 0.000 0.246 91 T C -0.477 174.232 174.700 0.016 0.000 0.983 91 T CA 0.468 62.576 62.100 0.014 0.000 1.094 91 T CB 1.201 70.078 68.868 0.015 0.000 1.035 91 T HN 0.106 8.355 8.240 0.014 0.000 0.456 92 L N 2.027 123.262 121.223 0.021 0.000 2.666 92 L HA 0.313 4.666 4.340 0.021 0.000 0.258 92 L C -1.011 175.876 176.870 0.028 0.000 0.991 92 L CA 0.972 55.826 54.840 0.024 0.000 0.916 92 L CB 1.374 43.450 42.059 0.028 0.000 1.199 92 L HN -0.231 8.012 8.230 0.021 0.000 0.439 93 M N 5.343 124.957 119.600 0.025 0.000 3.376 93 M HA 0.076 4.572 4.480 0.026 0.000 0.218 93 M C -0.771 175.549 176.300 0.033 0.000 1.295 93 M CA -0.545 54.770 55.300 0.025 0.000 1.386 93 M CB -1.139 31.472 32.600 0.018 0.000 1.205 93 M HN 0.601 8.904 8.290 0.021 0.000 0.496 94 G N -2.727 106.097 108.800 0.041 0.000 3.088 94 G HA2 0.202 4.188 3.960 0.043 0.000 0.217 94 G HA3 0.202 4.190 3.960 0.046 0.000 0.217 94 G C 0.140 175.081 174.900 0.069 0.000 1.159 94 G CA -0.521 44.608 45.100 0.048 0.000 0.760 94 G HN -0.609 7.599 8.290 0.041 0.107 0.550 95 G N 1.027 109.871 108.800 0.073 0.000 2.326 95 G HA2 -0.384 3.620 3.960 0.073 0.000 0.286 95 G HA3 -0.384 3.810 3.960 0.118 -0.162 0.286 95 G C -0.016 174.971 174.900 0.145 0.000 1.096 95 G CA 0.214 45.374 45.100 0.100 0.000 1.003 95 G HN -0.186 8.074 8.290 0.058 0.066 0.503 96 E N 0.289 120.569 120.200 0.133 0.000 1.865 96 E HA -0.091 4.505 4.350 0.171 -0.143 0.269 96 E C -0.472 176.299 176.600 0.285 0.000 1.177 96 E CA -1.457 55.045 56.400 0.170 0.000 0.932 96 E CB -1.497 28.271 29.700 0.114 0.000 1.066 96 E HN -0.187 8.235 8.360 0.103 0.000 0.405 97 F N 3.095 123.112 119.950 0.111 0.000 2.905 97 F HA -0.361 4.286 4.527 0.201 0.000 0.291 97 F C -0.537 175.327 175.800 0.106 0.000 1.002 97 F CA 0.430 58.513 58.000 0.140 0.000 0.978 97 F CB -1.145 37.917 39.000 0.103 0.000 1.036 97 F HN 0.085 8.623 8.300 0.396 0.000 0.820 98 G N 0.791 109.600 108.800 0.015 0.000 3.458 98 G HA2 -0.116 3.800 3.960 -0.073 0.000 0.256 98 G HA3 -0.116 3.896 3.960 -0.204 -0.174 0.256 98 G C -1.241 173.320 174.900 -0.565 0.000 0.938 98 G CA -1.020 43.958 45.100 -0.204 0.000 1.890 98 G HN 0.064 8.446 8.290 0.154 0.000 0.639 99 D N 2.256 122.427 120.400 -0.382 0.000 2.417 99 D HA -0.077 4.342 4.640 -0.368 0.000 0.250 99 D C -0.101 176.102 176.300 -0.162 0.000 1.166 99 D CA 1.135 54.950 54.000 -0.309 0.000 0.881 99 D CB 1.819 42.444 40.800 -0.292 0.000 1.164 99 D HN -0.502 7.615 8.370 -0.300 0.073 0.467 100 E N 5.366 125.467 120.200 -0.164 0.000 2.403 100 E HA 0.018 4.278 4.350 -0.150 0.000 0.187 100 E C -0.406 176.143 176.600 -0.085 0.000 1.073 100 E CA 0.654 56.982 56.400 -0.120 0.000 0.888 100 E CB -0.673 28.977 29.700 -0.085 0.000 1.035 100 E HN 0.434 8.710 8.360 -0.141 0.000 0.471 101 D N -0.238 120.140 120.400 -0.038 0.000 2.363 101 D HA -0.096 4.521 4.640 -0.040 0.000 0.226 101 D C -0.355 175.839 176.300 -0.177 0.000 1.020 101 D CA 0.530 54.509 54.000 -0.036 0.000 0.892 101 D CB 0.271 41.099 40.800 0.045 0.000 0.900 101 D HN -0.368 8.043 8.370 0.011 -0.034 0.531 102 E N -2.807 117.162 120.200 -0.384 0.000 3.788 102 E HA 0.061 4.252 4.350 -0.719 -0.273 0.520 102 E C -0.212 176.188 176.600 -0.333 0.000 0.441 102 E CA -0.821 55.196 56.400 -0.638 0.000 3.107 102 E CB 0.736 29.842 29.700 -0.990 0.000 2.281 102 E HN -0.957 7.145 8.360 -0.290 0.084 0.492 103 R N -2.703 117.615 120.500 -0.302 0.000 3.336 103 R HA -0.274 3.964 4.340 -0.170 0.000 0.260 103 R C -0.353 175.863 176.300 -0.139 0.000 1.032 103 R CA 0.541 56.531 56.100 -0.183 0.000 0.693 103 R CB -1.892 28.325 30.300 -0.139 0.000 1.134 103 R HN 0.344 8.390 8.270 -0.374 0.000 0.433 104 L N -3.995 117.138 121.223 -0.151 0.000 2.731 104 L HA 0.113 4.417 4.340 -0.060 0.000 0.240 104 L C -0.681 176.159 176.870 -0.049 0.000 1.120 104 L CA -0.079 54.708 54.840 -0.088 0.000 0.913 104 L CB 1.043 43.045 42.059 -0.096 0.000 1.213 104 L HN -0.531 7.577 8.230 -0.204 0.000 0.515 105 I N 0.233 120.760 120.570 -0.073 0.000 2.325 105 I HA 0.445 4.832 4.170 0.007 -0.213 0.291 105 I C -0.714 175.396 176.117 -0.012 0.000 1.019 105 I CA -0.620 60.661 61.300 -0.031 0.000 1.302 105 I CB 1.415 39.378 38.000 -0.062 0.000 1.401 105 I HN -0.697 7.446 8.210 -0.111 0.000 0.485 106 T N 10.053 124.625 114.554 0.031 0.000 2.815 106 T HA 0.297 4.641 4.350 -0.010 0.000 0.289 106 T C -2.042 172.730 174.700 0.119 0.000 1.000 106 T CA -1.272 60.797 62.100 -0.052 0.000 0.958 106 T CB 1.001 69.572 68.868 -0.495 0.000 0.944 106 T HN 0.486 8.796 8.240 0.117 0.000 0.442 107 R N 7.620 128.236 120.500 0.195 0.000 2.514 107 R HA 0.345 4.868 4.340 0.305 0.000 0.296 107 R C -2.070 174.288 176.300 0.097 0.000 1.012 107 R CA -1.282 54.935 56.100 0.194 0.000 0.897 107 R CB 2.367 32.699 30.300 0.053 0.000 1.184 107 R HN 0.396 8.743 8.270 0.128 0.000 0.440 108 L N 6.324 127.657 121.223 0.184 0.000 2.568 108 L HA 0.242 4.490 4.340 -0.153 0.000 0.262 108 L C -1.436 175.456 176.870 0.036 0.000 0.980 108 L CA -0.319 54.469 54.840 -0.086 0.000 0.882 108 L CB 2.489 44.231 42.059 -0.528 0.000 1.198 108 L HN 0.232 8.696 8.230 0.390 0.000 0.425 109 E N 6.479 126.640 120.200 -0.064 0.000 1.856 109 E HA 0.056 4.517 4.350 0.070 -0.069 0.263 109 E C -1.112 175.547 176.600 0.099 0.000 1.137 109 E CA 0.205 56.572 56.400 -0.055 0.000 1.007 109 E CB -0.898 28.471 29.700 -0.552 0.000 1.117 109 E HN 0.295 8.572 8.360 -0.138 0.000 0.438 110 N N 1.137 119.929 118.700 0.153 0.000 3.386 110 N HA 0.015 4.885 4.740 0.216 0.000 0.305 110 N C -1.087 174.505 175.510 0.136 0.000 1.380 110 N CA 0.250 53.395 53.050 0.158 0.000 0.832 110 N CB 2.208 40.754 38.487 0.098 0.000 1.714 110 N HN -0.296 8.139 8.380 0.151 0.036 0.419 111 T N -2.298 112.322 114.554 0.111 0.000 3.308 111 T HA -0.107 4.323 4.350 0.132 0.000 0.255 111 T C 0.165 174.928 174.700 0.103 0.000 1.162 111 T CA 1.970 64.135 62.100 0.110 0.000 1.031 111 T CB -0.259 68.660 68.868 0.085 0.000 0.973 111 T HN 0.373 8.672 8.240 0.098 0.000 0.544 112 Q N 0.693 120.539 119.800 0.077 0.000 2.049 112 Q HA -0.060 4.290 4.340 0.017 0.000 0.198 112 Q C 0.354 176.430 176.000 0.127 0.000 0.971 112 Q CA 1.619 57.434 55.803 0.019 0.000 0.833 112 Q CB 0.155 28.825 28.738 -0.113 0.000 0.896 112 Q HN 0.104 8.278 8.270 0.073 0.140 0.434 113 F N -1.669 118.325 119.950 0.074 0.000 2.476 113 F HA 0.095 4.694 4.527 0.120 0.000 0.358 113 F C 1.087 176.970 175.800 0.137 0.000 1.091 113 F CA -2.192 55.885 58.000 0.127 0.000 1.131 113 F CB 1.513 40.621 39.000 0.181 0.000 1.653 113 F HN -0.913 7.528 8.300 0.235 0.000 0.518 114 D N 0.487 121.076 120.400 0.315 0.000 2.841 114 D HA -0.061 4.740 4.640 0.268 0.000 0.244 114 D C -0.785 175.549 176.300 0.057 0.000 1.228 114 D CA -0.493 53.603 54.000 0.160 0.000 0.872 114 D CB -1.733 39.103 40.800 0.060 0.000 1.082 114 D HN 0.176 8.763 8.370 0.362 0.000 0.457 115 A N -1.597 121.295 122.820 0.121 0.000 2.379 115 A HA 0.083 4.402 4.320 -0.001 0.000 0.236 115 A C -1.120 176.582 177.584 0.198 0.000 1.272 115 A CA -0.188 51.910 52.037 0.102 0.000 0.886 115 A CB 0.242 19.311 19.000 0.114 0.000 0.962 115 A HN -0.388 7.761 8.150 0.190 0.116 0.504 116 A N -1.780 121.183 122.820 0.239 0.000 2.736 116 A HA 0.088 4.503 4.320 0.158 0.000 0.335 116 A C -1.328 176.372 177.584 0.193 0.000 1.446 116 A CA -0.619 51.531 52.037 0.187 0.000 1.028 116 A CB -1.178 17.900 19.000 0.131 0.000 1.154 116 A HN -0.188 8.017 8.150 0.256 0.099 0.507 117 N N 3.552 122.394 118.700 0.236 0.000 2.207 117 N HA -0.141 4.508 4.740 -0.152 0.000 0.182 117 N C -0.028 175.462 175.510 -0.034 0.000 1.020 117 N CA 1.111 54.217 53.050 0.093 0.000 0.858 117 N CB 0.716 39.387 38.487 0.306 0.000 0.991 117 N HN 0.047 8.575 8.380 0.246 0.000 0.427 118 G N -1.831 106.986 108.800 0.029 0.000 2.596 118 G HA2 0.118 4.069 3.960 -0.014 0.000 0.296 118 G HA3 0.118 4.073 3.960 -0.009 0.000 0.296 118 G C -1.817 173.098 174.900 0.025 0.000 1.513 118 G CA -0.378 44.724 45.100 0.004 0.000 0.851 118 G HN -0.445 7.892 8.290 0.078 0.000 0.548 119 I N 2.506 123.086 120.570 0.016 0.000 2.361 119 I HA 0.057 4.244 4.170 0.028 0.000 0.282 119 I C -1.205 174.920 176.117 0.013 0.000 1.075 119 I CA -0.039 61.273 61.300 0.020 0.000 1.205 119 I CB 0.316 38.328 38.000 0.020 0.000 1.406 119 I HN 0.136 8.349 8.210 0.005 0.000 0.481 120 D N 6.442 126.851 120.400 0.014 0.000 2.787 120 D HA 0.155 4.799 4.640 0.007 0.000 0.246 120 D C -0.965 175.341 176.300 0.010 0.000 1.150 120 D CA -0.248 53.757 54.000 0.010 0.000 0.864 120 D CB 1.899 42.703 40.800 0.007 0.000 1.481 120 D HN -0.009 8.373 8.370 0.020 0.000 0.509 121 D N 2.244 122.649 120.400 0.007 0.000 2.451 121 D HA 0.085 4.729 4.640 0.007 0.000 0.259 121 D C 0.364 176.667 176.300 0.005 0.000 1.201 121 D CA -0.097 53.907 54.000 0.006 0.000 1.028 121 D CB 1.149 41.952 40.800 0.005 0.000 1.095 121 D HN -0.007 8.367 8.370 0.006 0.000 0.539 122 E N 0.000 120.202 120.200 0.004 0.000 2.725 122 E HA 0.000 4.352 4.350 0.003 0.000 0.291 122 E CA 0.000 56.401 56.400 0.003 0.000 0.976 122 E CB 0.000 29.701 29.700 0.001 0.000 0.812 122 E HN 0.000 8.362 8.360 0.003 0.000 0.440